2,21-diaza-8,15-diazoniahexacyclo[13.6.0.01,8.02,6.09,14.017,21]henicosa-3,5,7,9,11,13,15,17,19-nonaene

C17H12N4+2 — CID 20784059

IUPAC2,21-diaza-8,15-diazoniahexacyclo[13.6.0.01,8.02,6.09,14.017,21]henicosa-3,5,7,9,11,13,15,17,19-nonaene
SMILESC1=[N+]2c3ccccc3[N+]3=Cc4cccn4C23n2cccc21
InChIInChI=1S/C17H12N4/c1-2-8-16-15(7-1)20-11-13-5-3-9-18(13)17(20)19-10-4-6-14(19)12-21(16)17/h1-12H/q+2
InChIKeyKIPBLOXMBGXFJN-UHFFFAOYSA-N
MW272.31 g/mol
LogP2.27
Rot. Bonds

About 2,21-diaza-8,15-diazoniahexacyclo[13.6.0.01,8.02,6.09,14.017,21]henicosa-3,5,7,9,11,13,15,17,19-nonaene

2,21-diaza-8,15-diazoniahexacyclo[13.6.0.01,8.02,6.09,14.017,21]henicosa-3,5,7,9,11,13,15,17,19-nonaene (PubChem CID 20784059) has the molecular formula C17H12N4+2 and a molecular weight of 272.31 g/mol. Its IUPAC name is 2,21-diaza-8,15-diazoniahexacyclo[13.6.0.01,8.02,6.09,14.017,21]henicosa-3,5,7,9,11,13,15,17,19-nonaene.

Molecular Properties

Compound Name2,21-diaza-8,15-diazoniahexacyclo[13.6.0.01,8.02,6.09,14.017,21]henicosa-3,5,7,9,11,13,15,17,19-nonaene
PubChem CID20784059
Molecular FormulaC17H12N4+2
Molecular Weight272.31 g/mol
Exact Mass272.11
IUPAC Name2,21-diaza-8,15-diazoniahexacyclo[13.6.0.01,8.02,6.09,14.017,21]henicosa-3,5,7,9,11,13,15,17,19-nonaene
SMILESC1=[N+]2c3ccccc3[N+]3=Cc4cccn4C23n2cccc21
InChIInChI=1S/C17H12N4/c1-2-8-16-15(7-1)20-11-13-5-3-9-18(13)17(20)19-10-4-6-14(19)12-21(16)17/h1-12H/q+2
InChIKeyKIPBLOXMBGXFJN-UHFFFAOYSA-N
XLogP2.27
TPSA15.88 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.31
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 2,21-diaza-8,15-diazoniahexacyclo[13.6.0.01,8.02,6.09,14.017,21]henicosa-3,5,7,9,11,13,15,17,19-nonaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,21-diaza-8,15-diazoniahexacyclo[13.6.0.01,8.02,6.09,14.017,21]henicosa-3,5,7,9,11,13,15,17,19-nonaene?
The IUPAC name of 2,21-diaza-8,15-diazoniahexacyclo[13.6.0.01,8.02,6.09,14.017,21]henicosa-3,5,7,9,11,13,15,17,19-nonaene (CID 20784059) is 2,21-diaza-8,15-diazoniahexacyclo[13.6.0.01,8.02,6.09,14.017,21]henicosa-3,5,7,9,11,13,15,17,19-nonaene.
What is the SMILES notation for 2,21-diaza-8,15-diazoniahexacyclo[13.6.0.01,8.02,6.09,14.017,21]henicosa-3,5,7,9,11,13,15,17,19-nonaene?
The canonical SMILES for 2,21-diaza-8,15-diazoniahexacyclo[13.6.0.01,8.02,6.09,14.017,21]henicosa-3,5,7,9,11,13,15,17,19-nonaene is C1=[N+]2c3ccccc3[N+]3=Cc4cccn4C23n2cccc21.
What is the InChIKey of 2,21-diaza-8,15-diazoniahexacyclo[13.6.0.01,8.02,6.09,14.017,21]henicosa-3,5,7,9,11,13,15,17,19-nonaene?
The InChIKey is KIPBLOXMBGXFJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12N4/c1-2-8-16-15(7-1)20-11-13-5-3-9-18(13)17(20)19-10-4-6-14(19)12-21(16)17/h1-12H/q+2.
What are the key properties of 2,21-diaza-8,15-diazoniahexacyclo[13.6.0.01,8.02,6.09,14.017,21]henicosa-3,5,7,9,11,13,15,17,19-nonaene?
2,21-diaza-8,15-diazoniahexacyclo[13.6.0.01,8.02,6.09,14.017,21]henicosa-3,5,7,9,11,13,15,17,19-nonaene has a molecular weight of 272.31 g/mol, XLogP of 2.27, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,21-diaza-8,15-diazoniahexacyclo[13.6.0.01,8.02,6.09,14.017,21]henicosa-3,5,7,9,11,13,15,17,19-nonaene is sourced from PubChem (CID 20784059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).